5-bromo-N-but-3-yn-2-yl-6-chloropyrimidin-4-amine

C8H7BrClN3 — CID 106196460

IUPAC5-bromo-N-but-3-yn-2-yl-6-chloropyrimidin-4-amine
SMILESC#CC(C)Nc1ncnc(Cl)c1Br
InChIInChI=1S/C8H7BrClN3/c1-3-5(2)13-8-6(9)7(10)11-4-12-8/h1,4-5H,2H3,(H,11,12,13)
InChIKeyFHYZUYDPXCEQQD-UHFFFAOYSA-N
MW260.52 g/mol
LogP2.33
Rot. Bonds2

About 5-bromo-N-but-3-yn-2-yl-6-chloropyrimidin-4-amine

5-bromo-N-but-3-yn-2-yl-6-chloropyrimidin-4-amine (PubChem CID 106196460) has the molecular formula C8H7BrClN3 and a molecular weight of 260.52 g/mol. Its IUPAC name is 5-bromo-N-but-3-yn-2-yl-6-chloropyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-N-but-3-yn-2-yl-6-chloropyrimidin-4-amine
PubChem CID106196460
Molecular FormulaC8H7BrClN3
Molecular Weight260.52 g/mol
Exact Mass258.95
IUPAC Name5-bromo-N-but-3-yn-2-yl-6-chloropyrimidin-4-amine
SMILESC#CC(C)Nc1ncnc(Cl)c1Br
InChIInChI=1S/C8H7BrClN3/c1-3-5(2)13-8-6(9)7(10)11-4-12-8/h1,4-5H,2H3,(H,11,12,13)
InChIKeyFHYZUYDPXCEQQD-UHFFFAOYSA-N
XLogP2.33
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.52
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-but-3-yn-2-yl-6-chloropyrimidin-4-amine?
The IUPAC name of 5-bromo-N-but-3-yn-2-yl-6-chloropyrimidin-4-amine (CID 106196460) is 5-bromo-N-but-3-yn-2-yl-6-chloropyrimidin-4-amine.
What is the SMILES notation for 5-bromo-N-but-3-yn-2-yl-6-chloropyrimidin-4-amine?
The canonical SMILES for 5-bromo-N-but-3-yn-2-yl-6-chloropyrimidin-4-amine is C#CC(C)Nc1ncnc(Cl)c1Br.
What is the InChIKey of 5-bromo-N-but-3-yn-2-yl-6-chloropyrimidin-4-amine?
The InChIKey is FHYZUYDPXCEQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrClN3/c1-3-5(2)13-8-6(9)7(10)11-4-12-8/h1,4-5H,2H3,(H,11,12,13).
What are the key properties of 5-bromo-N-but-3-yn-2-yl-6-chloropyrimidin-4-amine?
5-bromo-N-but-3-yn-2-yl-6-chloropyrimidin-4-amine has a molecular weight of 260.52 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-but-3-yn-2-yl-6-chloropyrimidin-4-amine is sourced from PubChem (CID 106196460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).